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EC number: 479-930-8
CAS number: 613222-52-9
KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): 14.22
MOL FOR: C40 H76 N2 O4
MOL WT : 649.06 g/mol
LOGKOW FRAGMENT DESCRIPTION
-CH3 [aliphatic carbon]
-CH2- [aliphatic carbon]
-CH [aliphatic carbon]
-C(=O)O [ester, aliphatic attach]
-tert Carbon [3 or more carbon attach]
-N=C [aliphatic attach]
-CH=N-C [linear imine] correction
An estimated coefficient (**) used
Log Kow = 14.2186
The logPow was
calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US
Environmental Protection Agency.
Using KOWWIN v1.68 the
log Kow of the test item was calculated to be 14.22 at 25 °C (EPI Suite,
A correction factor was
estimated for linear imine (-CH=N-C). However, linear imine is not
represented in the training set. One number of instances of the
identified fragment exceed the maximum number as listed in the training
substance is not within the applicability domain of the model. Thus the
estimation may be less accurate.
The adequacy of a
prediction depends on the following conditions:
a) the (Q)SAR model is
scientifically valid: the scientific validity is established according
to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is
applicable to the query chemical: a (Q)SAR is applicable if the query
chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is
reliable: a valid (Q)SAR that is applied to a chemical falling within
its applicability domain provides a reliable result;
d) the (Q)SAR model is
relevant for the regulatory purpose.
For assessment and
jsutification of these 4 requirements the QMRF and QPRF files were
developed and attached to this study record.
of the prediction Model
The prediction model
was descripted using the harmonised template for summarising and
reporting key information on (Q)SAR models. For more details please
refer to the attached QSAR Model Reporting Format (QMRF) file.
of estimation domain
The assessment of the
estimation domain was documented in the QSAR Prediction Reporting Format
file (QPRF). Please refer to the attached document for the details of
the prediction and the assessment of the estimation domain.
to rapid hydrolysis of the test item upon contact with water,
experimental partition coefficient determination was technically not
feasible. The partition coefficient of the test item was calculated
resulting in a Log Kow of 14.22 (Epi Suite, 2014).
The logPow was calculated using KOWWIN
v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the
test item was calculated to be 14.22 at 25 °C (EPI Suite, 2014). A
correction factor was estimated for linear imine (-CH=N-C). However,
linear imine is not represented in the training set. One number of
instances of the identified fragment exceed the maximum number as listed
in the training set. The substance is not within the applicability
domain of the model.Thus the
estimation may be less accurate.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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